NP-MRD: Showing NP-Card for metachromin M (NP0025127)

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Record Information

Version

2.0

Created at

2021-06-19 17:19:31 UTC

Updated at

2021-06-29 23:49:51 UTC

NP-MRD ID

NP0025127

Secondary Accession Numbers

None

Natural Product Identification

Common Name

metachromin M

Provided By

JEOL Database JEOL Logo

Description

metachromin M is found in Spongia sp. metachromin M was first documented in 2007 (Takahashi, Y., et al.).

Structure

MOL 3D MOL SDF 3D SDF PDB SMILES InChI


  Mrv1652306192119193D          

 60 61  0  0  0  0            999 V2000
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    1.6993    2.5434    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
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  6  8  1  6  0  0  0
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  4  3  1  0  0  0  0
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M  END

     RDKit          3D

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M  END


  Mrv1652306192119193D          

 60 61  0  0  0  0            999 V2000
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    2.0824   -0.3197   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -0.7739   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -1.2099    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -0.0862   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.1238    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    3.9125   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.5969    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    2.5434    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    3.7997   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    3.1898   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.5570   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.5378   -3.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    2.5505   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.3032   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -0.3698   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    0.9333   -4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    1.0735   -3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.2530   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.5984   -4.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.6205   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -2.4537   -3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -0.8928   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    1.1495   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -1.0870    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -2.9504    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -4.9016    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -3.7664    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -6.2169    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.1873   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -1.2219    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -0.6608   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.2763    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  6  0  0  0
 14 26  1  0  0  0  0
  4  3  1  0  0  0  0
 26 20  1  0  0  0  0
  8  9  1  0  0  0  0
 20 19  2  0  0  0  0
  4  5  1  0  0  0  0
 19 17  1  0  0  0  0
  9 10  1  0  0  0  0
 17 15  1  0  0  0  0
 15 14  2  0  0  0  0
  3  2  2  0  0  0  0
 17 18  2  0  0  0  0
 10 12  2  0  0  0  0
 15 16  1  0  0  0  0
  2 28  1  0  0  0  0
 26 27  2  0  0  0  0
 12 13  1  0  0  0  0
 20 21  1  0  0  0  0
 28  6  1  0  0  0  0
 21 22  1  0  0  0  0
 13 14  1  0  0  0  0
 22 23  1  0  0  0  0
  6  5  1  0  0  0  0
 23 25  1  0  0  0  0
 10 11  1  0  0  0  0
 23 24  2  0  0  0  0
  6  7  1  0  0  0  0
 28 29  1  0  0  0  0
  2  1  1  0  0  0  0
  4 34  1  0  0  0  0
  4 35  1  0  0  0  0
  3 33  1  0  0  0  0
 28 57  1  6  0  0  0
  5 36  1  0  0  0  0
  5 37  1  0  0  0  0
  8 41  1  0  0  0  0
  8 42  1  0  0  0  0
  9 43  1  0  0  0  0
  9 44  1  0  0  0  0
 12 48  1  0  0  0  0
 13 49  1  0  0  0  0
 13 50  1  0  0  0  0
 11 45  1  0  0  0  0
 11 46  1  0  0  0  0
 11 47  1  0  0  0  0
 29 58  1  0  0  0  0
 29 59  1  0  0  0  0
 29 60  1  0  0  0  0
 19 52  1  0  0  0  0
 16 51  1  0  0  0  0
 21 53  1  0  0  0  0
 22 54  1  0  0  0  0
 22 55  1  0  0  0  0
 25 56  1  0  0  0  0
  7 38  1  0  0  0  0
  7 39  1  0  0  0  0
  7 40  1  0  0  0  0
  1 30  1  0  0  0  0
  1 31  1  0  0  0  0
  1 32  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0025127

> <DATABASE_NAME>
NP-MRD

> <SMILES>
[H]OC(=O)C([H])([H])N([H])C1=C([H])C(=O)C(O[H])=C(C1=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

> <INCHI_IDENTIFIER>
InChI=1S/C23H31NO5/c1-14(9-11-23(4)10-5-6-15(2)16(23)3)7-8-17-21(28)18(24-13-20(26)27)12-19(25)22(17)29/h6-7,12,16,24,29H,5,8-11,13H2,1-4H3,(H,26,27)/b14-7+/t16-,23-/m1/s1

> <INCHI_KEY>
ZSZJXLIMGWEGIK-ZVULCFKQSA-N

> <FORMULA>
C23H31NO5

> <MOLECULAR_WEIGHT>
401.503

> <EXACT_MASS>
401.220223102

> <JCHEM_ACCEPTOR_COUNT>
6

> <JCHEM_ATOM_COUNT>
60

> <JCHEM_AVERAGE_POLARIZABILITY>
44.13472557475518

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
2-({4-hydroxy-5-[(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-en-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)acetic acid

> <ALOGPS_LOGP>
3.57

> <JCHEM_LOGP>
3.830088354

> <ALOGPS_LOGS>
-4.96

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
2

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-2

> <JCHEM_PKA>
5.871970264243057

> <JCHEM_PKA_STRONGEST_ACIDIC>
3.681803756038036

> <JCHEM_PKA_STRONGEST_BASIC>
-5.200959964583814

> <JCHEM_POLAR_SURFACE_AREA>
103.70000000000002

> <JCHEM_REFRACTIVITY>
115.81369999999994

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
4.45e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
({4-hydroxy-5-[(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-en-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)acetic acid

> <JCHEM_VEBER_RULE>
0

$$$$

     RDKit          3D

 60 61  0  0  0  0  0  0  0  0999 V2000
    5.2702   -0.3920   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.7487   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    1.9601    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    3.1563   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.8625   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.7796   -1.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9489    2.2946   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    1.5797   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.5606   -3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.2641   -3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    1.3494   -3.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -0.9099   -2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.4037   -2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.2797   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -0.3467   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    0.5900   -2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -0.2596    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    0.6021    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505   -1.2130    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -2.1771    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -3.0621    2.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -4.1578    1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -4.8524    3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -4.5650    4.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -5.8698    3.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -2.2901   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -3.1930   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.4683   -1.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0824   -0.3197   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -0.7739   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -1.2099    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -0.0862   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.1238    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    3.9125   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.5969    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    2.5434    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    3.7997   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    3.1898   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.5570   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.5378   -3.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    2.5505   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.3032   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -0.3698   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    0.9333   -4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    1.0735   -3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.2530   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.5984   -4.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.6205   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -2.4537   -3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -0.8928   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    1.1495   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -1.0870    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -2.9504    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -4.9016    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -3.7664    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -6.2169    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.1873   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -1.2219    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -0.6608   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.2763    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  6
 14 26  1  0
  4  3  1  0
 26 20  1  0
  8  9  1  0
 20 19  2  0
  4  5  1  0
 19 17  1  0
  9 10  1  0
 17 15  1  0
 15 14  2  0
  3  2  2  0
 17 18  2  0
 10 12  2  0
 15 16  1  0
  2 28  1  0
 26 27  2  0
 12 13  1  0
 20 21  1  0
 28  6  1  0
 21 22  1  0
 13 14  1  0
 22 23  1  0
  6  5  1  0
 23 25  1  0
 10 11  1  0
 23 24  2  0
  6  7  1  0
 28 29  1  0
  2  1  1  0
  4 34  1  0
  4 35  1  0
  3 33  1  0
 28 57  1  6
  5 36  1  0
  5 37  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 19 52  1  0
 16 51  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 25 56  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

HEADER    PROTEIN                                 19-JUN-21   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   19-JUN-21         0                                  
HETATM    1  C   UNK     0       5.270  -0.392  -0.444  0.00  0.00           C+0
HETATM    2  C   UNK     0       4.288   0.749  -0.459  0.00  0.00           C+0
HETATM    3  C   UNK     0       4.622   1.960   0.022  0.00  0.00           C+0
HETATM    4  C   UNK     0       3.720   3.156  -0.001  0.00  0.00           C+0
HETATM    5  C   UNK     0       2.296   2.862  -0.479  0.00  0.00           C+0
HETATM    6  C   UNK     0       2.218   1.780  -1.590  0.00  0.00           C+0
HETATM    7  C   UNK     0       2.949   2.295  -2.858  0.00  0.00           C+0
HETATM    8  C   UNK     0       0.710   1.580  -1.943  0.00  0.00           C+0
HETATM    9  C   UNK     0       0.418   0.561  -3.056  0.00  0.00           C+0
HETATM   10  C   UNK     0      -1.067   0.264  -3.179  0.00  0.00           C+0
HETATM   11  C   UNK     0      -1.886   1.349  -3.825  0.00  0.00           C+0
HETATM   12  C   UNK     0      -1.557  -0.910  -2.732  0.00  0.00           C+0
HETATM   13  C   UNK     0      -2.981  -1.404  -2.760  0.00  0.00           C+0
HETATM   14  C   UNK     0      -3.643  -1.280  -1.412  0.00  0.00           C+0
HETATM   15  C   UNK     0      -4.561  -0.347  -1.125  0.00  0.00           C+0
HETATM   16  O   UNK     0      -4.976   0.590  -2.058  0.00  0.00           O+0
HETATM   17  C   UNK     0      -5.180  -0.260   0.216  0.00  0.00           C+0
HETATM   18  O   UNK     0      -6.024   0.602   0.443  0.00  0.00           O+0
HETATM   19  C   UNK     0      -4.750  -1.213   1.242  0.00  0.00           C+0
HETATM   20  C   UNK     0      -3.851  -2.177   1.008  0.00  0.00           C+0
HETATM   21  N   UNK     0      -3.469  -3.062   2.006  0.00  0.00           N+0
HETATM   22  C   UNK     0      -2.501  -4.158   1.917  0.00  0.00           C+0
HETATM   23  C   UNK     0      -2.371  -4.852   3.266  0.00  0.00           C+0
HETATM   24  O   UNK     0      -2.979  -4.565   4.288  0.00  0.00           O+0
HETATM   25  O   UNK     0      -1.487  -5.870   3.258  0.00  0.00           O+0
HETATM   26  C   UNK     0      -3.255  -2.290  -0.384  0.00  0.00           C+0
HETATM   27  O   UNK     0      -2.472  -3.193  -0.673  0.00  0.00           O+0
HETATM   28  C   UNK     0       2.918   0.468  -1.071  0.00  0.00           C+0
HETATM   29  C   UNK     0       2.082  -0.320  -0.047  0.00  0.00           C+0
HETATM   30  H   UNK     0       5.423  -0.774  -1.458  0.00  0.00           H+0
HETATM   31  H   UNK     0       4.909  -1.210   0.187  0.00  0.00           H+0
HETATM   32  H   UNK     0       6.248  -0.086  -0.057  0.00  0.00           H+0
HETATM   33  H   UNK     0       5.614   2.124   0.438  0.00  0.00           H+0
HETATM   34  H   UNK     0       4.174   3.913  -0.654  0.00  0.00           H+0
HETATM   35  H   UNK     0       3.677   3.597   1.001  0.00  0.00           H+0
HETATM   36  H   UNK     0       1.699   2.543   0.385  0.00  0.00           H+0
HETATM   37  H   UNK     0       1.840   3.800  -0.824  0.00  0.00           H+0
HETATM   38  H   UNK     0       2.457   3.190  -3.255  0.00  0.00           H+0
HETATM   39  H   UNK     0       3.994   2.557  -2.669  0.00  0.00           H+0
HETATM   40  H   UNK     0       2.956   1.538  -3.649  0.00  0.00           H+0
HETATM   41  H   UNK     0       0.294   2.551  -2.247  0.00  0.00           H+0
HETATM   42  H   UNK     0       0.155   1.303  -1.037  0.00  0.00           H+0
HETATM   43  H   UNK     0       0.966  -0.370  -2.870  0.00  0.00           H+0
HETATM   44  H   UNK     0       0.780   0.933  -4.021  0.00  0.00           H+0
HETATM   45  H   UNK     0      -2.931   1.073  -3.978  0.00  0.00           H+0
HETATM   46  H   UNK     0      -1.877   2.253  -3.207  0.00  0.00           H+0
HETATM   47  H   UNK     0      -1.473   1.598  -4.808  0.00  0.00           H+0
HETATM   48  H   UNK     0      -0.862  -1.621  -2.281  0.00  0.00           H+0
HETATM   49  H   UNK     0      -2.980  -2.454  -3.080  0.00  0.00           H+0
HETATM   50  H   UNK     0      -3.562  -0.893  -3.534  0.00  0.00           H+0
HETATM   51  H   UNK     0      -5.633   1.149  -1.590  0.00  0.00           H+0
HETATM   52  H   UNK     0      -5.215  -1.087   2.213  0.00  0.00           H+0
HETATM   53  H   UNK     0      -3.897  -2.950   2.926  0.00  0.00           H+0
HETATM   54  H   UNK     0      -2.843  -4.902   1.190  0.00  0.00           H+0
HETATM   55  H   UNK     0      -1.516  -3.766   1.646  0.00  0.00           H+0
HETATM   56  H   UNK     0      -1.507  -6.217   4.175  0.00  0.00           H+0
HETATM   57  H   UNK     0       3.073  -0.187  -1.939  0.00  0.00           H+0
HETATM   58  H   UNK     0       2.607  -1.222   0.286  0.00  0.00           H+0
HETATM   59  H   UNK     0       1.135  -0.661  -0.473  0.00  0.00           H+0
HETATM   60  H   UNK     0       1.860   0.276   0.844  0.00  0.00           H+0
CONECT    1    2   30   31   32                                             
CONECT    2    3   28    1                                                  
CONECT    3    4    2   33                                                  
CONECT    4    3    5   34   35                                             
CONECT    5    4    6   36   37                                             
CONECT    6    8   28    5    7                                             
CONECT    7    6   38   39   40                                             
CONECT    8    6    9   41   42                                             
CONECT    9    8   10   43   44                                             
CONECT   10    9   12   11                                                  
CONECT   11   10   45   46   47                                             
CONECT   12   10   13   48                                                  
CONECT   13   12   14   49   50                                             
CONECT   14   26   15   13                                                  
CONECT   15   17   14   16                                                  
CONECT   16   15   51                                                       
CONECT   17   19   15   18                                                  
CONECT   18   17                                                            
CONECT   19   20   17   52                                                  
CONECT   20   26   19   21                                                  
CONECT   21   20   22   53                                                  
CONECT   22   21   23   54   55                                             
CONECT   23   22   25   24                                                  
CONECT   24   23                                                            
CONECT   25   23   56                                                       
CONECT   26   14   20   27                                                  
CONECT   27   26                                                            
CONECT   28    2    6   29   57                                             
CONECT   29   28   58   59   60                                             
CONECT   30    1                                                            
CONECT   31    1                                                            
CONECT   32    1                                                            
CONECT   33    3                                                            
CONECT   34    4                                                            
CONECT   35    4                                                            
CONECT   36    5                                                            
CONECT   37    5                                                            
CONECT   38    7                                                            
CONECT   39    7                                                            
CONECT   40    7                                                            
CONECT   41    8                                                            
CONECT   42    8                                                            
CONECT   43    9                                                            
CONECT   44    9                                                            
CONECT   45   11                                                            
CONECT   46   11                                                            
CONECT   47   11                                                            
CONECT   48   12                                                            
CONECT   49   13                                                            
CONECT   50   13                                                            
CONECT   51   16                                                            
CONECT   52   19                                                            
CONECT   53   21                                                            
CONECT   54   22                                                            
CONECT   55   22                                                            
CONECT   56   25                                                            
CONECT   57   28                                                            
CONECT   58   29                                                            
CONECT   59   29                                                            
CONECT   60   29                                                            
MASTER        0    0    0    0    0    0    0    0   60    0  122    0
END

RDKit          3D

60 61  0  0  0  0  0  0  0  0999 V2000
    5.2702   -0.3920   -0.4435 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2883    0.7487   -0.4590 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.6223    1.9601    0.0215 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7202    3.1563   -0.0014 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2962    2.8625   -0.4791 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.2177    1.7796   -1.5902 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.9489    2.2946   -2.8579 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7100    1.5797   -1.9429 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4177    0.5606   -3.0558 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.0669    0.2641   -3.1793 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8864    1.3494   -3.8245 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5568   -0.9099   -2.7316 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9806   -1.4037   -2.7600 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6433   -1.2797   -1.4124 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.5605   -0.3467   -1.1253 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.9759    0.5900   -2.0583 O   0  0  0  0  0  0  0  0  0  0  0  0
   -5.1798   -0.2596    0.2162 C   0  0  0  0  0  0  0  0  0  0  0  0
   -6.0239    0.6021    0.4425 O   0  0  0  0  0  0  0  0  0  0  0  0
   -4.7505   -1.2130    1.2421 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8508   -2.1771    1.0083 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4691   -3.0621    2.0065 N   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5012   -4.1578    1.9168 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3712   -4.8524    3.2659 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9786   -4.5650    4.2883 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4869   -5.8698    3.2579 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.2549   -2.2901   -0.3843 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.4718   -3.1930   -0.6732 O   0  0  0  0  0  0  0  0  0  0  0  0
    2.9179    0.4683   -1.0712 C   0  0  2  0  0  0  0  0  0  0  0  0
    2.0824   -0.3197   -0.0467 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.4229   -0.7739   -1.4582 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.9092   -1.2099    0.1865 H   0  0  0  0  0  0  0  0  0  0  0  0
    6.2484   -0.0862   -0.0571 H   0  0  0  0  0  0  0  0  0  0  0  0
    5.6141    2.1238    0.4380 H   0  0  0  0  0  0  0  0  0  0  0  0
    4.1739    3.9125   -0.6535 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.6772    3.5969    1.0014 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.6993    2.5434    0.3854 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8400    3.7997   -0.8239 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.4571    3.1898   -3.2552 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.9940    2.5570   -2.6692 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.9564    1.5378   -3.6494 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.2944    2.5505   -2.2474 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.1549    1.3032   -1.0371 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.9655   -0.3698   -2.8703 H   0  0  0  0  0  0  0  0  0  0  0  0
    0.7801    0.9333   -4.0211 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9313    1.0735   -3.9776 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8771    2.2530   -3.2071 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4730    1.5984   -4.8076 H   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8617   -1.6205   -2.2806 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.9797   -2.4537   -3.0802 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5617   -0.8928   -3.5341 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.6330    1.1495   -1.5896 H   0  0  0  0  0  0  0  0  0  0  0  0
   -5.2145   -1.0870    2.2130 H   0  0  0  0  0  0  0  0  0  0  0  0
   -3.8966   -2.9504    2.9265 H   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8431   -4.9016    1.1905 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5156   -3.7664    1.6464 H   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5068   -6.2169    4.1745 H   0  0  0  0  0  0  0  0  0  0  0  0
    3.0732   -0.1873   -1.9388 H   0  0  0  0  0  0  0  0  0  0  0  0
    2.6070   -1.2219    0.2864 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.1349   -0.6608   -0.4729 H   0  0  0  0  0  0  0  0  0  0  0  0
    1.8597    0.2763    0.8443 H   0  0  0  0  0  0  0  0  0  0  0  0
  6  8  1  6
 14 26  1  0
  4  3  1  0
 26 20  1  0
  8  9  1  0
 20 19  2  0
  4  5  1  0
 19 17  1  0
  9 10  1  0
 17 15  1  0
 15 14  2  0
  3  2  2  0
 17 18  2  0
 10 12  2  0
 15 16  1  0
  2 28  1  0
 26 27  2  0
 12 13  1  0
 20 21  1  0
 28  6  1  0
 21 22  1  0
 13 14  1  0
 22 23  1  0
  6  5  1  0
 23 25  1  0
 10 11  1  0
 23 24  2  0
  6  7  1  0
 28 29  1  0
  2  1  1  0
  4 34  1  0
  4 35  1  0
  3 33  1  0
 28 57  1  6
  5 36  1  0
  5 37  1  0
  8 41  1  0
  8 42  1  0
  9 43  1  0
  9 44  1  0
 12 48  1  0
 13 49  1  0
 13 50  1  0
 11 45  1  0
 11 46  1  0
 11 47  1  0
 29 58  1  0
 29 59  1  0
 29 60  1  0
 19 52  1  0
 16 51  1  0
 21 53  1  0
 22 54  1  0
 22 55  1  0
 25 56  1  0
  7 38  1  0
  7 39  1  0
  7 40  1  0
  1 30  1  0
  1 31  1  0
  1 32  1  0
M  END

View in JSmol

Synonyms

Value	Source
2-({4-hydroxy-5-[(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-en-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)acetate	Generator

Chemical Formula

C₂₃H₃₁NO₅

Average Mass

401.5030 Da

Monoisotopic Mass

401.22022 Da

IUPAC Name

2-({4-hydroxy-5-[(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-en-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)acetic acid

Traditional Name

({4-hydroxy-5-[(2E)-3-methyl-5-[(1R,2S)-1,2,3-trimethylcyclohex-3-en-1-yl]pent-2-en-1-yl]-3,6-dioxocyclohexa-1,4-dien-1-yl}amino)acetic acid

CAS Registry Number

Not Available

SMILES

[H]OC(=O)C([H])([H])N([H])C1=C([H])C(=O)C(O[H])=C(C1=O)C([H])([H])C(\[H])=C(/C([H])([H])[H])C([H])([H])C([H])([H])[C@@]1(C([H])([H])[H])C([H])([H])C([H])([H])C([H])=C(C([H])([H])[H])[C@@]1([H])C([H])([H])[H]

InChI Identifier

InChI=1S/C23H31NO5/c1-14(9-11-23(4)10-5-6-15(2)16(23)3)7-8-17-21(28)18(24-13-20(26)27)12-19(25)22(17)29/h6-7,12,16,24,29H,5,8-11,13H2,1-4H3,(H,26,27)/b14-7+/t16-,23-/m1/s1

InChI Key

ZSZJXLIMGWEGIK-ZVULCFKQSA-N

Experimental Spectra

Spectrum Type	Description	Depositor Email	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 600 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 100 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 200 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 300 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 400 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 500 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 700 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 800 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 900 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 1000 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, CDCl₃ / CD₃OD (65:5), simulated)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Predicted Spectra

Not Available

Chemical Shift Submissions

Not Available

Species

Species of Origin

Species Name	Source	Reference
Spongia sp.	JEOL database	Takahashi, Y., et al, Tetrahedron 63, 8770 (2007)

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as prenylquinones. These are quinones with a structure characterized by the quinone ring substituted by an prenyl side-chain.

Kingdom

Organic compounds

Super Class

Lipids and lipid-like molecules

Class

Prenol lipids

Sub Class

Quinone and hydroquinone lipids

Direct Parent

Prenylquinones

Alternative Parents

Substituents

Prenylbenzoquinone
Alpha-amino acid
Alpha-amino acid or derivatives
P-benzoquinone
Quinone
Vinylogous amide
Vinylogous acid
Amino acid or derivatives
Amino acid
Ketone
Cyclic ketone
Carboxylic acid derivative
Carboxylic acid
Secondary aliphatic amine
Enamine
Enol
Monocarboxylic acid or derivatives
Secondary amine
Organic oxygen compound
Organic nitrogen compound
Amine
Organic oxide
Hydrocarbon derivative
Carbonyl group
Organonitrogen compound
Organooxygen compound
Aliphatic homomonocyclic compound

Molecular Framework

Aliphatic homomonocyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source
logP	3.57	ALOGPS
logP	3.83	ChemAxon
logS	-5	ALOGPS
pKa (Strongest Acidic)	3.68	ChemAxon
pKa (Strongest Basic)	-5.2	ChemAxon
Physiological Charge	-2	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	103.7 Å²	ChemAxon
Rotatable Bond Count	8	ChemAxon
Refractivity	115.81 m³·mol⁻¹	ChemAxon
Polarizability	44.13 Å³	ChemAxon
Number of Rings	2	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

External Links

HMDB ID

Not Available

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

23076522

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

Not Available

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Takahashi, Y., et al. (2007). Takahashi, Y., et al, Tetrahedron 63, 8770 (2007). Tetrahedron.

Showing NP-Card for metachromin M (NP0025127)

MOL for NP0025127 (metachromin M)

3D MOL for NP0025127 (metachromin M)

3D SDF for NP0025127 (metachromin M)

3D-SDF for NP0025127 (metachromin M)

PDB for NP0025127 (metachromin M)

3D PDB for NP0025127 (metachromin M)

SMILES for NP0025127 (metachromin M)

INCHI for NP0025127 (metachromin M)

Structure for NP0025127 (metachromin M)

3D Structure for NP0025127 (metachromin M)